methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate

C33H29F4N3O3 — CID 20773934

IUPACmethyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C33H29F4N3O3/c1-43-32(42)30(23-7-3-2-4-8-23)40-19-17-39(18-20-40)25-15-16-29(28(34)21-25)38-31(41)27-10-6-5-9-26(27)22-11-13-24(14-12-22)33(35,36)37/h2-16,21,30H,17-20H2,1H3,(H,38,41)
InChIKeyWJSZFQQQASMZLZ-UHFFFAOYSA-N
MW591.61 g/mol
LogP6.80
Rot. Bonds7

About methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate

methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate (PubChem CID 20773934) has the molecular formula C33H29F4N3O3 and a molecular weight of 591.61 g/mol. Its IUPAC name is methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
PubChem CID20773934
Molecular FormulaC33H29F4N3O3
Molecular Weight591.61 g/mol
Exact Mass591.21
IUPAC Namemethyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
SMILESCOC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(F)c2)CC1
InChIInChI=1S/C33H29F4N3O3/c1-43-32(42)30(23-7-3-2-4-8-23)40-19-17-39(18-20-40)25-15-16-29(28(34)21-25)38-31(41)27-10-6-5-9-26(27)22-11-13-24(14-12-22)33(35,36)37/h2-16,21,30H,17-20H2,1H3,(H,38,41)
InChIKeyWJSZFQQQASMZLZ-UHFFFAOYSA-N
XLogP6.80
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.61
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The IUPAC name of methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate (CID 20773934) is methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The canonical SMILES for methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate is COC(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(F)c2)CC1.
What is the InChIKey of methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?
The InChIKey is WJSZFQQQASMZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F4N3O3/c1-43-32(42)30(23-7-3-2-4-8-23)40-19-17-39(18-20-40)25-15-16-29(28(34)21-25)38-31(41)27-10-6-5-9-26(27)22-11-13-24(14-12-22)33(35,36)37/h2-16,21,30H,17-20H2,1H3,(H,38,41).
What are the key properties of methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate?
methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate has a molecular weight of 591.61 g/mol, XLogP of 6.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate is sourced from PubChem (CID 20773934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).